Error in BS calculation: KS energy is an abnornal value

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Parismita Borgohain

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Jul 30, 2026, 1:37:47 AM (3 days ago) Jul 30
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Hello, I am trying to do BS calculation in Gd2 system but i got this error all the time. i have tried  &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
      MAX_SCF 1000
      CHOLESKY INVERSE
      ADDED_MOS 50
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        METHOD PULAY_MIXING
        PULAY_ALPHA 0.4
        NPULAY 8
      &END MIXING
    &END SCF

and  &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 1000
      CHOLESKY INVERSE
      LEVEL_SHIFT 0.2
      ADDED_MOS 50
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 500
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.4
        NBROYDEN 8
      &END MIXING
    &END SCF.  But I got the same error. Can anyone please suggest me some scf convergence tips.


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                KS energy is an abnormal value (NaN/Inf).             *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                     qs_ks_methods.F:889 *
 *******************************************************************************

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